ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate

C41H45N5O7 — CID 67552799

IUPACethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)NC(=O)OCc3ccccc3)CCc3ccccc32)cc1
InChIInChI=1S/C41H45N5O7/c1-4-52-36(47)25-43-39(50)42-24-32-15-8-10-16-33(32)30-20-18-28(19-21-30)26-46-35-17-11-9-14-31(35)22-23-34(37(46)48)44-38(49)41(2,3)45-40(51)53-27-29-12-6-5-7-13-29/h5-21,34H,4,22-27H2,1-3H3,(H,44,49)(H,45,51)(H2,42,43,50)/t34-/m1/s1
InChIKeyKBGOULIIWFPUPS-UUWRZZSWSA-N
MW719.84 g/mol
LogP5.39
Rot. Bonds13

About ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate

ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate (PubChem CID 67552799) has the molecular formula C41H45N5O7 and a molecular weight of 719.84 g/mol. Its IUPAC name is ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate
PubChem CID67552799
Molecular FormulaC41H45N5O7
Molecular Weight719.84 g/mol
Exact Mass719.33
IUPAC Nameethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)NC(=O)OCc3ccccc3)CCc3ccccc32)cc1
InChIInChI=1S/C41H45N5O7/c1-4-52-36(47)25-43-39(50)42-24-32-15-8-10-16-33(32)30-20-18-28(19-21-30)26-46-35-17-11-9-14-31(35)22-23-34(37(46)48)44-38(49)41(2,3)45-40(51)53-27-29-12-6-5-7-13-29/h5-21,34H,4,22-27H2,1-3H3,(H,44,49)(H,45,51)(H2,42,43,50)/t34-/m1/s1
InChIKeyKBGOULIIWFPUPS-UUWRZZSWSA-N
XLogP5.39
TPSA155.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[1-[[(3R)-1-[[4-[2-(aminomethyl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22877437
benzyl N-methyl-N-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoyl]carbamate
CID 22877432
benzyl N-[4-[[(3R)-1-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 139643204
N-[(3R)-1-[[4-[2-[(cyclopropylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70189362
tert-butyl N-[1-[[(3R)-1-[[4-(2-carbamoylphenyl)phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 18651492
benzyl N-[2-methyl-4-oxo-4-[[2-oxo-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butan-2-yl]carbamate
CID 19766191
benzyl N-[4-[[(3R)-1-benzyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 18651463
2-amino-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 22877258
2-amino-2-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 22877263
2-amino-2-methyl-N-[(7R)-9-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-oxo-6,7-dihydro-5H-pyrido[2,3-b]azepin-7-yl]propanamide
CID 22870059
methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate
CID 22877303
2-amino-N-[(3R)-1-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-2-methylpropanamide
CID 22877250

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate (CID 67552799) is ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCc1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)C(C)(C)NC(=O)OCc3ccccc3)CCc3ccccc32)cc1.
What is the InChIKey of ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate?
The InChIKey is KBGOULIIWFPUPS-UUWRZZSWSA-N. The full InChI is InChI=1S/C41H45N5O7/c1-4-52-36(47)25-43-39(50)42-24-32-15-8-10-16-33(32)30-20-18-28(19-21-30)26-46-35-17-11-9-14-31(35)22-23-34(37(46)48)44-38(49)41(2,3)45-40(51)53-27-29-12-6-5-7-13-29/h5-21,34H,4,22-27H2,1-3H3,(H,44,49)(H,45,51)(H2,42,43,50)/t34-/m1/s1.
What are the key properties of ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate?
ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate has a molecular weight of 719.84 g/mol, XLogP of 5.39, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-[[(3R)-3-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methylcarbamoylamino]acetate is sourced from PubChem (CID 67552799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).